Volume dependence of the dielectric properties of amorphous SiO sub(2)

Using first principles calculations, the analysis of the dielectric properties of amorphous SiO sub(2) (am-SiO sub(2)) was performed. We found that the am-SiO sub(2) properties are volume dependent, and the dependence is mainly induced by the variation of nanoporosity at the atomic scale. In particu...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2016-03, Vol.18 (10), p.7483-7489
Main Authors: Malyi, Oleksandr I, Bostrom, Mathias, Kulish, Vadym V, Thiyam, Priyadarshini, Parsons, Drew F, Persson, Clas
Format: Article
Language:English
Subjects:
Dielectric constant
Dielectric properties
Dielectrics
Electronics
Energy gap
Mathematical analysis
Parametrization
Silicon dioxide
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Summary:Using first principles calculations, the analysis of the dielectric properties of amorphous SiO sub(2) (am-SiO sub(2)) was performed. We found that the am-SiO sub(2) properties are volume dependent, and the dependence is mainly induced by the variation of nanoporosity at the atomic scale. In particular, both ionic and electronic contributions to the static dielectric constants are functions of volume with clear trends. Moreover, using the unique parameterization of the dielectric function provided in this work, we predict dielectric functions at imaginary frequencies of different SiO sub(2) polymorphs having similar band gap energies.
ISSN:1463-9076
1463-9084
DOI:10.1039/c5cp06775h